@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444113 57 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.2793 -22.1154 6.0946 Cl 1 noname -0.0779 2 C1 21.9233 -21.6384 5.2036 C.2 1 noname 0.0176 3 C2 20.7962 -21.1123 5.8617 C.2 1 noname 0.0417 4 C3 21.9202 -21.7673 3.8027 C.2 1 noname -0.0035 5 C4 19.6742 -20.7303 5.1077 C.2 1 noname 0.0718 6 C5 20.7812 -21.3663 3.0878 C.2 1 noname 0.0159 7 O1 18.5922 -20.2183 5.7677 O.3 1 noname -0.1750 8 N1 19.7122 -20.8663 3.7548 N.2 1 noname -0.2186 9 C6 17.3462 -20.1022 5.2148 C.2 1 noname 0.0286 10 C7 16.7721 -21.1042 4.3958 C.2 1 noname 0.0459 11 C8 16.6011 -18.9402 5.5218 C.2 1 noname 0.0021 12 C9 15.4851 -20.8951 3.8779 C.2 1 noname 0.0628 13 C10 15.3081 -18.7452 4.9959 C.2 1 noname 0.0106 14 O2 14.7311 -21.6681 3.0749 O.3 1 noname -0.3326 15 C11 14.7711 -19.7411 4.1659 C.2 1 noname 0.0456 16 C12 13.5711 -20.9830 2.8750 C.2 1 noname 0.1218 17 N2 13.5900 -19.8061 3.5400 N.2 1 noname -0.1859 18 C13 12.5060 -21.4610 2.0740 C.2 1 noname 0.0080 19 C14 11.3150 -20.7340 1.8531 C.2 1 noname 0.0683 20 C15 12.6140 -22.7259 1.4561 C.2 1 noname 0.0166 21 N3 10.3410 -21.2569 1.0731 N.2 1 noname -0.2529 22 N4 11.0760 -19.5220 2.3801 N.3 1 noname -0.1095 23 C16 11.5849 -23.2659 0.6521 C.2 1 noname -0.0273 24 C17 10.4349 -22.4699 0.4772 C.2 1 noname 0.0296 25 C18 11.7009 -24.5538 0.0622 C.2 1 noname 0.0130 26 C19 12.7738 -25.4398 0.1312 C.2 1 noname 0.0297 27 C20 10.7659 -25.2448 -0.7017 C.2 1 noname -0.0662 28 N5 12.4738 -26.5637 -0.5376 N.2 1 noname -0.2932 29 N6 11.2808 -26.4427 -1.0306 N.3 1 noname -0.0213 30 C21 10.6228 -27.4526 -1.7876 C.3 1 noname -0.0220 31 C22 11.4467 -27.8236 -3.0335 C.3 1 noname -0.0199 32 C23 10.4177 -28.7075 -0.9225 C.3 1 noname -0.0199 33 C24 10.7637 -28.9725 -3.7914 C.3 1 noname -0.0030 34 C25 9.7687 -29.8215 -1.7575 C.3 1 noname -0.0030 35 N7 10.6117 -30.1454 -2.9174 N.3 1 noname -0.3165 36 H1 20.7842 -21.0093 6.8777 H 1 noname 0.0683 37 H2 22.7272 -22.1463 3.3048 H 1 noname 0.0654 38 H3 20.7582 -21.4492 2.0718 H 1 noname 0.0840 39 H4 17.2811 -21.9611 4.1799 H 1 noname 0.0679 40 H5 17.0091 -18.2252 6.1258 H 1 noname 0.0651 41 H6 14.7751 -17.9022 5.2119 H 1 noname 0.0647 42 H7 13.4659 -23.2689 1.6031 H 1 noname 0.0638 43 H8 10.2369 -19.0729 2.1912 H 1 noname 0.1258 44 H9 11.7359 -19.0969 2.9491 H 1 noname 0.1258 45 H10 9.6529 -22.7938 -0.0917 H 1 noname 0.0846 46 H11 13.6538 -25.2777 0.6193 H 1 noname 0.0863 47 H12 9.8348 -24.9137 -0.9586 H 1 noname 0.0816 48 H13 9.6438 -27.0986 -2.1165 H 1 noname 0.0527 49 H14 11.5297 -26.9555 -3.6884 H 1 noname 0.0299 50 H15 12.4467 -28.1405 -2.7325 H 1 noname 0.0299 51 H16 11.3807 -29.0575 -0.5465 H 1 noname 0.0299 52 H17 9.7727 -28.4655 -0.0775 H 1 noname 0.0299 53 H18 9.7857 -28.6455 -4.1494 H 1 noname 0.0428 54 H19 11.3787 -29.2484 -4.6494 H 1 noname 0.0428 55 H20 9.6597 -30.7124 -1.1385 H 1 noname 0.0428 56 H21 8.7807 -29.5015 -2.0924 H 1 noname 0.0428 57 H22 10.1167 -30.8593 -3.4574 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 37 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 38 1 12 7 9 1 13 9 10 2 14 9 11 1 15 10 12 1 16 10 39 1 17 11 13 2 18 11 40 1 19 12 14 1 20 12 15 2 21 13 15 1 22 13 41 1 23 14 16 1 24 15 17 1 25 16 18 1 26 16 17 2 27 18 19 2 28 18 20 1 29 19 21 1 30 19 22 1 31 20 23 2 32 20 42 1 33 21 24 2 34 22 43 1 35 22 44 1 36 23 25 1 37 23 24 1 38 24 45 1 39 25 26 1 40 25 27 2 41 26 28 2 42 26 46 1 43 27 29 1 44 27 47 1 45 28 29 1 46 29 30 1 47 30 31 1 48 30 32 1 49 30 48 1 50 31 33 1 51 31 49 1 52 31 50 1 53 32 34 1 54 32 51 1 55 32 52 1 56 33 35 1 57 33 53 1 58 33 54 1 59 34 35 1 60 34 55 1 61 34 56 1 62 35 57 1 @SUBSTRUCTURE 1 noname 1